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ID: ALA307459
Max Phase: Preclinical
Molecular Formula: C20H18Cl2O3
Molecular Weight: 377.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(OCC(C)C)c1
Standard InChI: InChI=1S/C20H18Cl2O3/c1-11(2)10-24-17-8-12(3)4-6-14(17)20-18(22)19(23)15-9-13(21)5-7-16(15)25-20/h4-9,11H,10H2,1-3H3
Standard InChI Key: ZGMXVFQVTMUJFQ-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A3 receptor 15931 Activities
Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
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Adenosine A2 receptor 1828 Activities
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Adenosine receptors; A1 & A3 275 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 377.27 | Molecular Weight (Monoisotopic): 376.0633 | AlogP: 6.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.83 | CX LogD: 5.83 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -0.10 |
References
| 1. Karton Y, Jiang JL, Ji XD, Melman N, Olah ME, Stiles GL, Jacobson KA.. (1996) Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists., 39 (12): [PMID:8691424] [10.1021/jm950923i] |
Source
Source(1):